LAMMPS (8 Feb 2023)
Processor partition = 1
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   1.0008585     -50.292908     -49.758885      16.189586      7.3078196e-06  4.6642574     -0.013945396  
       200   1.0034473     -50.292787     -49.757382      16.20341       2.9015288e-05  4.6763219     -0.027851725  
       300   1.0078065     -50.292593     -49.754863      16.225711      6.4500006e-05  4.6966366     -0.041662754  
       400   1.0140035     -50.29233      -49.751293      16.257176      0.00011280318  4.7255165     -0.055352542  
       500   1.022135      -50.292004     -49.746629      16.297097      0.000172727    4.7634112     -0.068879202  
       600   1.0323282     -50.291621     -49.740807      16.346105      0.00024293886  4.810914      -0.082221014  
       700   1.044744      -50.291188     -49.733749      16.404167      0.00032206529  4.8687751     -0.095360512  
       800   1.0595808     -50.290712     -49.725357      16.471712      0.00040876559  4.9379182     -0.10826526   
       900   1.0770788     -50.290199     -49.715507      16.549069      0.00050178229  5.0194635     -0.1209272    
      1000   1.0975268     -50.289655     -49.704053      16.636751      0.00059997025  5.1147563     -0.13335203   
      1100   1.1212697     -50.289087     -49.690817      16.735749      0.00070230922  5.2254045     -0.14552504   
      1200   1.1487191     -50.288499     -49.675582      16.846901      0.00080790454  5.3533259     -0.15745048   
      1300   1.1803661     -50.287894     -49.658092      16.971484      0.00091598038  5.5008089     -0.16912662   
      1400   1.2167975     -50.287272     -49.638032      17.111786      0.001025869    5.6705884     -0.18056175   
      1500   1.2587169     -50.286644     -49.615037      17.26922       0.0011369979   5.8659438     -0.19176702   
      1600   1.3069713     -50.286008     -49.588654      17.446637      0.0012488773   6.0908216     -0.20274823   
      1700   1.3625842     -50.285365     -49.558338      17.646978      0.0013610874   6.349992      -0.21351296   
      1800   1.4267987     -50.284719     -49.523429      17.874056      0.0014732674   6.6492481     -0.2240754    
      1900   1.5011316     -50.284073     -49.483122      18.132347      0.0015851058   6.9956586     -0.23443788   
      2000   1.5874426     -50.283426     -49.436422      18.428012      0.0016963317   7.3978897     -0.24461477   
      2100   1.6880217     -50.282783     -49.382113      18.767914      0.0018067084   7.866614      -0.25461336   
      2200   1.805701      -50.282144     -49.318685      19.160875      0.0019160281   8.4150298     -0.26443254   
      2300   1.9439951     -50.281509     -49.244262      19.617751      0.0020241086   9.0595157     -0.27408815   
      2400   2.1072772     -50.280879     -49.15651       20.152728      0.0021307926   9.8204522     -0.28357876   
      2500   2.3009976     -50.28026      -49.052528      20.78256       0.0022359485   10.723239     -0.29290505   
      2600   2.5319494     -50.279651     -48.928691      21.528586      0.0023394759   11.799534     -0.30206821   
      2700   2.8085834     -50.279048     -48.780486      22.417919      0.0024413142   13.088719     -0.31106836   
      2800   3.1413661     -50.278457     -48.602334      23.483643      0.0025414581   14.639572     -0.31990395   
      2900   3.5431594     -50.277876     -48.38737       24.766603      0.0026399801   16.512032     -0.32855403   
      3000   4.029577      -50.277305     -48.127264      26.316279      0.0027370628   18.778862     -0.33702346   
      3100   4.6192292     -50.276739     -47.81208       28.192254      0.0028330445   21.526793     -0.3452905    
      3200   5.333716      -50.276174     -47.43029       30.464107      0.0029284791   24.856485     -0.35332773   
      3300   6.1971481     -50.275605     -46.969024      33.208128      0.0030242128   28.8803       -0.36114465   
      3400   7.2349012     -50.27502      -46.41473       36.506582      0.0031214781   33.716495     -0.36868512   
      3500   8.4712457     -50.274401     -45.754441      40.437918      0.0032219998   39.478178     -0.37595678   
      3600   9.9255066     -50.273728     -44.977825      45.065017      0.0033281047   46.255407     -0.38292345   
      3700   11.606561     -50.27297      -44.080116      50.41841       0.0034428151   54.089554     -0.38955061   
      3800   13.505865     -50.272095     -43.065838      56.472981      0.0035698989   62.940797     -0.39583139   
      3900   15.589837     -50.271059     -41.952868      63.125206      0.0037138374   72.652639     -0.40173444   
      4000   17.793286     -50.26982      -40.775945      70.171007      0.0038796665   82.921278     -0.40724146   
      4100   20.016352     -50.26833      -39.588305      77.297059      0.0040726574   93.281337     -0.350557     
      4200   22.127692     -50.266548     -38.459986      84.091411      0.0042978175   103.12072     -0.42427987   
      4300   23.975875     -50.264442     -37.471754      90.07826       0.0045592402   111.73373     -0.44332019   
      4400   25.408871     -50.262001     -36.704717      94.780152      0.0048593802   118.41186     -0.4712594    
      4500   26.298516     -50.259233     -36.227265      97.796601      0.0051983826   122.55783     -0.48751932   
      4600   26.564146     -50.256176     -36.082477      98.874143      0.0055736202   123.79574     -0.50751557   
      4700   26.188683     -50.252888     -36.279523      97.96053       0.0059795748   122.04598     -0.53463961   
      4800   25.22218      -50.249455     -36.791783      95.211762      0.0064081371   117.54183     -0.56057187   
      4900   23.771743     -50.245971     -37.562201      90.960801      0.0068493041   110.78242     -0.58649549   
      5000   21.981009     -50.242542     -38.514245      85.651619      0.0072921623   102.43714     -0.58569676   
      5100   20.005118     -50.239262     -39.565231      79.762203      0.0077259803   93.228984     -0.58814947   
      5200   17.987555     -50.236217     -40.638687      73.732022      0.0081412203   83.826622     -0.64456631   
      5300   16.043551     -50.23346      -41.673183      67.91308       0.0085303062   74.767062     -0.66253179   
      5400   14.252123     -50.231042     -42.626609      62.542995      0.0088880521   66.418547     -0.67647833   
      5500   12.656267     -50.228973     -43.476032      57.750687      0.0092117291   58.981452     -0.69035428   
      5600   11.269006     -50.227253     -44.214506      53.573237      0.0095008225   52.516458     -0.70182381   
      5700   10.082247     -50.225863     -44.846329      49.983875      0.0097565822   46.985857     -0.71107461   
      5800   9.075711      -50.224777     -45.382295      46.920816      0.0099814848   42.295142     -0.72796918   
      5900   8.2241323     -50.223954     -45.835845      44.308503      0.010178713    38.326566     -0.7341011    
      6000   7.5020778     -50.223364     -46.220518      42.071534      0.010351726    34.961607     -0.73860614   
      6100   6.8865776     -50.222972     -46.548535      40.142111      0.010503944    32.093218     -0.74169302   
      6200   6.3581625     -50.222743     -46.83025       38.464555      0.010638555    29.630669     -0.74355815   
      6300   5.9009471     -50.222651     -47.074112      36.993223      0.010758413    27.499927     -0.72351831   
      6400   5.5022478     -50.222668     -47.286861      35.692229      0.010866003    25.641886     -0.72491142   
      6500   5.1520445     -50.222775     -47.473825      34.533075      0.010963451    24.009849     -0.72550196   
      6600   4.842444      -50.222956     -47.639197      33.493966      0.011052555    22.567032     -0.72539576   
      6700   4.5672154     -50.223194     -47.786287      32.557859      0.011134828    21.284396     -0.72468094   
      6800   4.3214112     -50.22348      -47.917726      31.710288      0.011211542    20.138885     -0.69977477   
      6900   4.1010719     -50.223805     -48.035616      30.941022      0.011283771    19.112047     -0.6977173    
      7000   3.9029992     -50.224161     -48.141657      30.240625      0.011352422    18.188977     -0.69521625   
      7100   3.7245829     -50.22454      -48.237233      29.602229      0.011418274    17.357512     -0.69232721   
      7200   3.5636708     -50.224941     -48.323491      29.019374      0.011482       16.60762      -0.68909561   
      7300   3.4184697     -50.225359     -48.401383      28.487117      0.011544187    15.930946     -0.68553322   
      7400   3.2874703     -50.225791     -48.471712      28.00136       0.011605358    15.320455     -0.68167743   
      7500   3.1693898     -50.226236     -48.53516       27.5579        0.01166598     14.77017      -0.67389187   
      7600   3.0631284     -50.226689     -48.592311      27.15399       0.011726479    14.274964     -0.66987688   
      7700   2.9677349     -50.227151     -48.643671      26.786563      0.011787244    13.830406     -0.66561073   
      7800   2.8823804     -50.227616     -48.689679      26.453373      0.011848631    13.432632     -0.66110134   
      7900   2.8063371     -50.228091     -48.730728      26.151709      0.011910973    13.078251     -0.65637083   
      8000   2.7389612     -50.228567     -48.767153      25.879876      0.011974573    12.764262     -0.65142182   
      8100   2.6796793     -50.229048     -48.799265      25.636155      0.01203971     12.487993     -0.64626697   
      8200   2.6279769     -50.229528     -48.827332      25.418653      0.012106636    12.247046     -0.64092634   
      8300   2.583388      -50.230009     -48.851603      25.225967      0.012175578    12.039251     -0.63576886   
      8400   2.5454874     -50.230488     -48.872305      25.056681      0.012246734    11.862624     -0.63004687   
      8500   2.5138825     -50.230965     -48.889645      24.909342      0.012320275    11.715337     -0.62413585   
      8600   2.4882074     -50.231439     -48.903818      24.782526      0.012396346    11.595685     -0.65229004   
      8700   2.468117      -50.231904     -48.915003      24.674923      0.012475068    11.502059     -0.64624002   
      8800   2.4532823     -50.232364     -48.923378      24.585268      0.012556541    11.432925     -0.6399876    
      8900   2.4433865     -50.232811     -48.929106      24.512562      0.012640854    11.386808     -0.63354      
      9000   2.4381226     -50.233249     -48.932352      24.45498       0.012728083    11.362277     -0.62690844   
      9100   2.4371917     -50.233668     -48.933268      24.411953      0.012818306    11.357939     -0.62009589   
      9200   2.4403031     -50.234074     -48.932014      24.381442      0.012911605    11.372438     -0.61311776   
      9300   2.4471754     -50.234458     -48.928731      24.362769      0.013008072    11.404465     -0.60599097   
      9400   2.4575396     -50.234822     -48.923565      24.354135      0.013107819    11.452765     -0.60061336   
      9500   2.4711435     -50.235157     -48.916642      24.354998      0.013210974    11.516163     -0.59323525   
      9600   2.4877569     -50.235465     -48.908085      24.363855      0.013317688    11.593585     -0.58576008   
      9700   2.5071778     -50.235743     -48.898         24.380012      0.013428136    11.684092     -0.57821051   
      9800   2.5292388     -50.235983     -48.886469      24.402788      0.013542514    11.786902     -0.57061067   
      9900   2.5538131     -50.236185     -48.873559      24.431609      0.013661041    11.901424     -0.56299206   
     10000   2.5808184     -50.236346     -48.859312      24.466316      0.013783954    12.027276     -0.55538687   
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.8924     | 2.8924     | 2.8924     |   0.0 | 19.69
Bond    | 0.00092288 | 0.00092288 | 0.00092288 |   0.0 |  0.01
Neigh   | 6.5718     | 6.5718     | 6.5718     |   0.0 | 44.73
Comm    | 0.55162    | 0.55162    | 0.55162    |   0.0 |  3.75
Output  | 0.0029431  | 0.0029431  | 0.0029431  |   0.0 |  0.02
Modify  | 4.6104     | 4.6104     | 4.6104     |   0.0 | 31.38
Other   |            | 0.06102    |            |       |  0.42

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13680 ave       13680 max       13680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13680
Ave neighs/atom = 76
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
